1-ethyl-3-(pyridin-2-ylmethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 313757
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cscc1)Cc1ccccn1
• InChI: InChI=1S/C20H24N4O2S/c1-2-24-19(26)23(14-17-5-3-4-9-21-17)18(25)20(24)7-10-22(11-8-20)13-16-6-12-27-15-16/h3-6,9,12,15H,2,7-8,10-11,13-14H2,1H3
• InChIKey: IRTOKRRXKTWPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(pyridin-2-ylmethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-(pyridin-2-ylmethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(2-pyridinylmethyl)-8-(3-thienylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1926731
• LogD (pH = 7.4): 0.5749548
• Log P: 1.7020805
• 摩尔折射率: 104.7309 cm^3
• 极化性: 40.428043 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.18
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4